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	hartrees
Energy at 0K	-228.717490
Energy at 298.15K
HF Energy	-228.717490
Nuclear repulsion energy	162.966430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3437	3115	0.01	185.62	0.13	0.23
2	A₁	3405	3087	0.82	30.54	0.25	0.39
3	A₁	1661	1506	31.13	59.48	0.10	0.18
4	A₁	1535	1391	3.95	25.76	0.25	0.40
5	A₁	1256	1139	0.43	30.47	0.20	0.33
6	A₁	1151	1044	43.31	6.12	0.08	0.14
7	A₁	1078	977	31.57	0.74	0.65	0.79
8	A₁	954	865	20.14	0.61	0.65	0.78
9	A₂	1011	916	0.00	2.37	0.75	0.86
10	A₂	854	774	0.00	0.10	0.75	0.86
11	A₂	660	598	0.00	0.21	0.75	0.86
12	B₁	1002	908	1.60	2.85	0.75	0.86
13	B₁	859	779	112.62	0.10	0.75	0.86
14	B₁	659	597	34.39	1.62	0.75	0.86
15	B₂	3430	3109	2.79	9.94	0.75	0.86
16	B₂	3393	3076	3.71	86.66	0.75	0.86
17	B₂	1742	1579	0.74	2.06	0.75	0.86
18	B₂	1409	1277	0.07	0.45	0.75	0.86
19	B₂	1304	1182	23.80	0.31	0.75	0.86
20	B₂	1155	1047	0.01	6.71	0.75	0.86
21	B₂	960	870	1.89	4.65	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	1.139
C2	1.079	0.344
C3	-1.079	0.344
C4	0.720	-0.943
C5	-0.720	-0.943
H6	2.028	0.830
H7	-2.028	0.830
H8	1.374	-1.787
H9	-1.374	-1.787

	O1	C2	C3	C4	C5	H6	H7	H8	H9
O1		1.3399	1.3399	2.2027	2.2027	2.0512	2.0512	3.2322	3.2322
C2	1.3399		2.1572	1.3358	2.2113	1.0664	3.1442	2.1510	3.2488
C3	1.3399	2.1572		2.2113	1.3358	3.1442	1.0664	3.2488	2.1510
C4	2.2027	1.3358	2.2113		1.4397	2.2031	3.2699	1.0677	2.2576
C5	2.2027	2.2113	1.3358	1.4397		3.2699	2.2031	2.2576	1.0677
H6	2.0512	1.0664	3.1442	2.2031	3.2699		4.0557	2.6970	4.2918
H7	2.0512	3.1442	1.0664	3.2699	2.2031	4.0557		4.2918	2.6970
H8	3.2322	2.1510	3.2488	1.0677	2.2576	2.6970	4.2918		2.7482
H9	3.2322	3.2488	2.1510	2.2576	1.0677	4.2918	2.6970	2.7482

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C4	110.816	O1	C2	H6	116.492
O1	C3	C5	110.816	O1	C3	H7	116.492
C2	O1	C3	107.211	C2	C4	C5	105.578
C2	C4	H8	126.634	C3	C5	C4	105.578
C3	C5	H9	126.634	C4	C2	H6	132.692
C4	C5	H9	127.788	C5	C3	H7	132.692
C5	C4	H8	127.788

All results from a given calculation for C₄H₄O (Furan)

using model chemistry: HF/Def2TZVPP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	O	-0.357
2	C	0.113
3	C	0.113
4	C	-0.149
5	C	-0.149
6	H	0.111
7	H	0.111
8	H	0.104
9	H	0.104

<r²>	79.991
(<r²>)^1/2	8.944

All results from a given calculation for C4H4O (Furan)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₄O (Furan)